4-[2-(2-nitrophenyl)sulfanylethyl]piperidine

C13H18N2O2S — CID 105061299

IUPAC4-[2-(2-nitrophenyl)sulfanylethyl]piperidine
SMILESO=[N+]([O-])c1ccccc1SCCC1CCNCC1
InChIInChI=1S/C13H18N2O2S/c16-15(17)12-3-1-2-4-13(12)18-10-7-11-5-8-14-9-6-11/h1-4,11,14H,5-10H2
InChIKeyPUSSTVVUAWWWAM-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.08
Rot. Bonds5

About 4-[2-(2-nitrophenyl)sulfanylethyl]piperidine

4-[2-(2-nitrophenyl)sulfanylethyl]piperidine (PubChem CID 105061299) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-[2-(2-nitrophenyl)sulfanylethyl]piperidine.

Molecular Properties

Compound Name4-[2-(2-nitrophenyl)sulfanylethyl]piperidine
PubChem CID105061299
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name4-[2-(2-nitrophenyl)sulfanylethyl]piperidine
SMILESO=[N+]([O-])c1ccccc1SCCC1CCNCC1
InChIInChI=1S/C13H18N2O2S/c16-15(17)12-3-1-2-4-13(12)18-10-7-11-5-8-14-9-6-11/h1-4,11,14H,5-10H2
InChIKeyPUSSTVVUAWWWAM-UHFFFAOYSA-N
XLogP3.08
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-[2-(2-nitrophenyl)sulfanylethyl]cyclopentane-1-carboxamide
CID 79587386
1-butylsulfanyl-2-nitrobenzene
CID 12646349
4-[2-(2-methyl-3-nitrophenoxy)ethyl]piperidine
CID 105061214
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967
acetylene;4-[(4-methylphenyl)methyl]piperidine;N-(2-nitrophenyl)sulfanylcyclopentanamine
CID 142246139
N-[(2-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine
CID 79700162
N-methyl-N-(2-nitrophenyl)piperidin-4-amine
CID 171544363
5-(2-nitrophenyl)sulfanylpentanoic acid
CID 43439334
N-methyl-4-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64610742
1-(4-fluorophenyl)-3-(2-nitrophenyl)sulfanylpropan-1-one
CID 43793891
4-[2-(2,6-dichlorophenyl)sulfanylethyl]piperidine;hydrochloride
CID 72716656
4-[(2-nitrophenyl)methoxy]piperidine
CID 43346289

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-nitrophenyl)sulfanylethyl]piperidine?
The IUPAC name of 4-[2-(2-nitrophenyl)sulfanylethyl]piperidine (CID 105061299) is 4-[2-(2-nitrophenyl)sulfanylethyl]piperidine.
What is the SMILES notation for 4-[2-(2-nitrophenyl)sulfanylethyl]piperidine?
The canonical SMILES for 4-[2-(2-nitrophenyl)sulfanylethyl]piperidine is O=[N+]([O-])c1ccccc1SCCC1CCNCC1.
What is the InChIKey of 4-[2-(2-nitrophenyl)sulfanylethyl]piperidine?
The InChIKey is PUSSTVVUAWWWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c16-15(17)12-3-1-2-4-13(12)18-10-7-11-5-8-14-9-6-11/h1-4,11,14H,5-10H2.
What are the key properties of 4-[2-(2-nitrophenyl)sulfanylethyl]piperidine?
4-[2-(2-nitrophenyl)sulfanylethyl]piperidine has a molecular weight of 266.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-nitrophenyl)sulfanylethyl]piperidine is sourced from PubChem (CID 105061299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).